Fragmental Method KowWIN as the Powerful Tool for Prediction of Chromatographic Behavior of Novel Bioactive Urea Derivatives
AUTOR(ES)
Flieger, Jolanta, Tatarczak-Michalewska, Małgorzata, Kowalska, Anna, Rządkowska, Marzena, Szacoń, Elżbieta, Kaczor, Agnieszka A., Matosiuk, Dariusz
FONTE
J. Braz. Chem. Soc.
DATA DE PUBLICAÇÃO
2016-12
RESUMO
A series of the new urea derivatives with antinociceptive activity has been chromatographically evaluated using reversed phase materials: Zorbax Extend-C18, Cogent UDC Cholesterol with organic-aqueous eluent systems with two organic modifiers (methanol and acetonitrile). The chromatographic lipophilicity parameters: log kw, S and φ0 were determined basing on linear relationship between log k values and concentration of organic mobile phase modifier. The structure-retention studies revealed that the retention mechanism for all studied urea derivatives is uniform for the proposed chromatographic systems. However, a few exceptions were noticed. Derivatives containing nonpolar substituents in the imidazole ring acted as outliers for cholesterol column. In turn, the derivative containing ester polar substituent acted as an outlier in conventional reversed-phase system. Quantitative relationships based on a wide set of established computational molecular descriptors and experimental chromatographic data were also developed. Through a systematic study, by using the principal component analysis, fragmental method KowWIN appeared to be the most powerful software to produce reliable estimations of experimental retention parameters obtained on cholesterol column.
Documentos Relacionados
- The powerful high pressure tool for protein conformational studies
- Catalytic enantioselective arylations: boron to zinc exchange as a powerful tool for the generation of transferable aryl groups
- A priori prediction of adsorption isotherm parameters and chromatographic behavior in ion-exchange systems
- Siderophore Typing, a Powerful Tool for the Identification of Fluorescent and Nonfluorescent Pseudomonads
- Simple Method for Screening Candida Species Isolates for the Presence of Secreted Proteinases: a Tool for the Prediction of Successful Inhibitory Treatment